[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate

C34H29ClN2O5 — CID 98106450

About [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate (PubChem CID 98106450) has the molecular formula C34H29ClN2O5 and a molecular weight of 581.07 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate
• PubChem CID: 98106450
• Molecular Formula: C34H29ClN2O5
• Molecular Weight: 581.07 g/mol
• Exact Mass: 580.18
• IUPAC Name: [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate
• SMILES: Cc1ccc2nc(-c3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c2c1
• InChI: InChI=1S/C34H29ClN2O5/c1-19-3-13-25-27(16-19)33(40)37(32(25)39)24-11-7-21(8-12-24)30-17-28(26-15-20(2)4-14-29(26)36-30)34(41)42-18-31(38)22-5-9-23(35)10-6-22/h4-12,14-15,17,19,25,27H,3,13,16,18H2,1-2H3/t19-,25+,27-/m0/s1
• InChIKey: FZNANNXEMUWWQS-UYDITSSVSA-N
• XLogP: 6.83
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.07
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate?

The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate (CID 98106450) is [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate.

What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate?

The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate is Cc1ccc2nc(-c3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c2c1.

What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate?

The InChIKey is FZNANNXEMUWWQS-UYDITSSVSA-N. The full InChI is InChI=1S/C34H29ClN2O5/c1-19-3-13-25-27(16-19)33(40)37(32(25)39)24-11-7-21(8-12-24)30-17-28(26-15-20(2)4-14-29(26)36-30)34(41)42-18-31(38)22-5-9-23(35)10-6-22/h4-12,14-15,17,19,25,27H,3,13,16,18H2,1-2H3/t19-,25+,27-/m0/s1.

What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate?

[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate has a molecular weight of 581.07 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 98106450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).